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| SMILES: | o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC1CC([NH2+]C(C1)(C)C)( C)C |
| InChI: | InChI=1/C23H31N5O2/c1-22(2)10-15(11-23(3,4)28-22)26-20(29)19-13-30-21(27-19)17(24)9-14-12-25-18-8-6-5-7-16(14)18/h5-8,12-13,15,17,25,28H,9-11,24H2,1-4H3,(H,26,29)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.6265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.542 g/mol | logS: -3.71824 | SlogP: 2.50667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0858832 | Sterimol/B1: 3.18035 | Sterimol/B2: 4.71136 | Sterimol/B3: 6.51858 | |||
| Sterimol/B4: 6.52342 | Sterimol/L: 18.8226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.025 | Positive charged surface: 484.421 | Negative charged surface: 241.258 | Volume: 415.5 | |||
| Hydrophobic surface: 499.771 | Hydrophilic surface: 230.254 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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